N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

C20H21F3N6O2S2 — CID 90421967

IUPACN-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(NC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N6O2S2/c1-28-11-18(24-12-28)33(30,31)29-9-14(13-6-4-3-5-7-13)15(10-29)25-17-8-16(20(21,22)23)26-19(27-17)32-2/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,25,26,27)
InChIKeyHJLNQOQRFGDPAX-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.22
Rot. Bonds6

About N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine

N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 90421967) has the molecular formula C20H21F3N6O2S2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID90421967
Molecular FormulaC20H21F3N6O2S2
Molecular Weight498.56 g/mol
Exact Mass498.11
IUPAC NameN-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
SMILESCSc1nc(NC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C20H21F3N6O2S2/c1-28-11-18(24-12-28)33(30,31)29-9-14(13-6-4-3-5-7-13)15(10-29)25-17-8-16(20(21,22)23)26-19(27-17)32-2/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,25,26,27)
InChIKeyHJLNQOQRFGDPAX-UHFFFAOYSA-N
XLogP3.22
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 90406587
N-[(3S,4R)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-4-(trifluoromethyl)pyridin-2-amine
CID 90404992
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978
N-(2,3-difluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90406946
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidin-3-amine
CID 90404613
4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404739
(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-amine
CID 90406968
5-cyclopropyl-N-[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]pyrazin-2-amine
CID 90405744
4-fluoro-3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86297668
4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90405876

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine (CID 90421967) is N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is CSc1nc(NC2CN(S(=O)(=O)c3cn(C)cn3)CC2c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is HJLNQOQRFGDPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S2/c1-28-11-18(24-12-28)33(30,31)29-9-14(13-6-4-3-5-7-13)15(10-29)25-17-8-16(20(21,22)23)26-19(27-17)32-2/h3-8,11-12,14-15H,9-10H2,1-2H3,(H,25,26,27).
What are the key properties of N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine?
N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 498.56 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 90421967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).